Fig. 5. In-field vibrational spectra of NMA predicted by FIREANN.
Comparison of thermostated ring polymer molecular dynamics based a infrared (IR) spectra, b Raman anisotropic (Raman-aniso), and c Raman isotropic (Raman-iso) spectra of N-methylacetamide at 300 K varying with the external electric field intensity. The inset in each panel zooms in the corresponding C-O stretching vibration peaks. Note that the high-frequency bands above 2800 cm−1 a–c are multiplied by a factor of 10, 0.1, and 0.05 to show the peaks in a similar scale. Source data are provided as a Source Data file.